Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2
Identifieur interne : 000264 ( Main/Exploration ); précédent : 000263; suivant : 000265Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2
Auteurs : H. Righi [Algérie] ; D. Rached [Algérie] ; S. Benalia [Algérie] ; R. Khenata [Algérie, Arabie saoudite] ; S. Bin Omran [Arabie saoudite] ; Ali H. Reshak [République tchèque, Malaisie]Source :
- Computational materials science [ 0927-0256 ] ; 2012.
Descripteurs français
- Pascal (Inist)
- Densité état électron, Température Debye, Méthode LMTO, Chaleur massique, Approximation densité spin locale, Interaction coulombienne, Structure bande, Constante élasticité, Energie totale, Paramètre cristallin, Expansion volume, Nickel Praséodyme Siliciure Mixte, Nickel Praséodyme Germaniure Mixte, Polycristal.
English descriptors
- KwdEn :
- Band structure, Coulomb interaction, Debye temperature, Elastic constants, Electronic density of states, LMTO method, Lattice parameters, Local spin density approximation, Nickel Praseodymium Germanides Mixed, Nickel Praseodymium Silicides Mixed, Polycrystals, Specific heat, Total energy, Volume expansion.
Abstract
The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi2Si2 and PrNi2Ge2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants Cij are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants Cij. Electronic and bonding properties are discussed from the calculations of band structure and density of states. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, lattice constant, heat capacities and Debye temperature with pressure and temperature are successfully obtained.
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi<sub>2</sub>Si<sub>2</sub> and PrNi<sub>2</sub>Ge<sub>2</sub></title><author><name sortKey="Righi, H" sort="Righi, H" uniqKey="Righi H" first="H." last="Righi">H. Righi</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara</s1><s2>Mascara 29000</s2><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mascara 29000</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics and Astronomy, King Saud University, PO Box 2455</s1><s2>Riyadh 11451</s2><s3>SAU</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Riyadh 11451</wicri:noRegion></affiliation></author><author><name sortKey="Bin Omran, S" sort="Bin Omran, S" uniqKey="Bin Omran S" first="S." last="Bin Omran">S. Bin Omran</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics and Astronomy, King Saud University, PO Box 2455</s1><s2>Riyadh 11451</s2><s3>SAU</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Riyadh 11451</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Institute of Physical Biology, South Bohemia University</s1><s2>Nove Hrady 373 33</s2><s3>CZE</s3><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 373 33</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>School of Material Engineering, Malaysia University of Perlis, PO Box 77, d/a Pejabat Pos Besar</s1><s2>01000 Kangar, Perlis</s2><s3>MYS</s3><sZ>6 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01000 Kangar, Perlis</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">12-0245022</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0245022 INIST</idno><idno type="RBID">Pascal:12-0245022</idno><idno type="wicri:Area/PascalFrancis/Corpus">000094</idno><idno type="wicri:Area/PascalFrancis/Curation">000347</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000072</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000072</idno><idno type="wicri:doubleKey">0927-0256:2012:Righi H:theoretical:investigation:of</idno><idno type="wicri:Area/Main/Merge">000269</idno><idno type="wicri:Area/Main/Curation">000264</idno><idno type="wicri:Area/Main/Exploration">000264</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi<sub>2</sub>Si<sub>2</sub> and PrNi<sub>2</sub>Ge<sub>2</sub></title><author><name sortKey="Righi, H" sort="Righi, H" uniqKey="Righi H" first="H." last="Righi">H. Righi</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbés</s1><s2>Sidi Bel Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara</s1><s2>Mascara 29000</s2><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mascara 29000</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics and Astronomy, King Saud University, PO Box 2455</s1><s2>Riyadh 11451</s2><s3>SAU</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Riyadh 11451</wicri:noRegion></affiliation></author><author><name sortKey="Bin Omran, S" sort="Bin Omran, S" uniqKey="Bin Omran S" first="S." last="Bin Omran">S. Bin Omran</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics and Astronomy, King Saud University, PO Box 2455</s1><s2>Riyadh 11451</s2><s3>SAU</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Riyadh 11451</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Institute of Physical Biology, South Bohemia University</s1><s2>Nove Hrady 373 33</s2><s3>CZE</s3><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 373 33</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>School of Material Engineering, Malaysia University of Perlis, PO Box 77, d/a Pejabat Pos Besar</s1><s2>01000 Kangar, Perlis</s2><s3>MYS</s3><sZ>6 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01000 Kangar, Perlis</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno><imprint><date when="2012">2012</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Band structure</term><term>Coulomb interaction</term><term>Debye temperature</term><term>Elastic constants</term><term>Electronic density of states</term><term>LMTO method</term><term>Lattice parameters</term><term>Local spin density approximation</term><term>Nickel Praseodymium Germanides Mixed</term><term>Nickel Praseodymium Silicides Mixed</term><term>Polycrystals</term><term>Specific heat</term><term>Total energy</term><term>Volume expansion</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Densité état électron</term><term>Température Debye</term><term>Méthode LMTO</term><term>Chaleur massique</term><term>Approximation densité spin locale</term><term>Interaction coulombienne</term><term>Structure bande</term><term>Constante élasticité</term><term>Energie totale</term><term>Paramètre cristallin</term><term>Expansion volume</term><term>Nickel Praséodyme Siliciure Mixte</term><term>Nickel Praséodyme Germaniure Mixte</term><term>Polycristal</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi<sub>2</sub>Si<sub>2</sub> and PrNi<sub>2</sub>Ge<sub>2</sub> compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants C<sub>ij</sub> are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C<sub>ij</sub>. Electronic and bonding properties are discussed from the calculations of band structure and density of states. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, lattice constant, heat capacities and Debye temperature with pressure and temperature are successfully obtained.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Arabie saoudite</li><li>Malaisie</li><li>République tchèque</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Righi, H" sort="Righi, H" uniqKey="Righi H" first="H." last="Righi">H. Righi</name></noRegion><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name></country><country name="Arabie saoudite"><noRegion><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name></noRegion><name sortKey="Bin Omran, S" sort="Bin Omran, S" uniqKey="Bin Omran S" first="S." last="Bin Omran">S. Bin Omran</name></country><country name="République tchèque"><noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></noRegion></country><country name="Malaisie"><noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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